======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -2.3852099600000001 -4.5395668100000002 8.8927203199999987 6.2429502499999998 -9.0666770999999997 -2.5626442499999995 7.8860101699999996 4.5345842200000002 6.7078075399999992 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.265 11.302 11.302 94.072 79.946 88.282 In UNIT-cell, number of atoms: 2 2 8 total: 12 Inverse Matrix is: -3.8233206408097263E-002 5.5002700438751780E-002 7.1699964954253959E-002 -4.8249478706719279E-002 -6.6933651522474227E-002 3.8394360748024318E-002 7.7566146051453275E-002 -1.9415520537828277E-002 3.8831001522314321E-002 In SUPER-cell, number of atoms: 18 18 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [18, 18, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 16204.812520 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -19872.680220 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2322.160846 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 10757.090420 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -22390.801720 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -6054.922150 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 10757.299620 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 2676.349790 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 45443.762530 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 174.239960 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 70181.880960 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 45692.117300 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 35591.870000 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = 15299.961300 New scale = 1.0575000000000003 ============================== Iteration 5 Current scale = 1.0575000000000003 Pressure = 19453.944100 New scale = 1.0675000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7243.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7249.7417549342736 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -9707.864412 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -21387.828067 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -7911.514010 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = -4974.069910 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7270.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7279.2246859632151 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 45780.870040 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 21481.399100 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1684.317536832974 STD_LMP = 50.03316564068423 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.01860087 PBE_energy_eV_per_atom = -8.04763706 N_solid_PBE = 8 SEM_lammps_solid_PBE = 1.43350033e-02 eV/atom SEM_PBE_solid = 1.50727003e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.87887917 PBE_energy_eV_per_atom = -7.90189702 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.56344692e-03 eV/atom SEM_PBE_liquid = 5.89496077e-03 eV/atom DH_LMP_raw_PBE = 0.13972170 eV/atom DH_LMP_PBE = 0.05146839 eV/atom DH_PBE = 0.05748672 eV/atom STD_DH_LMP_PBE = 1.53767441e-02 eV/atom STD_DH_PBE = 1.61844635e-02 eV/atom COV_DH_PBE_LMP = 2.48657656e-04 (eV/atom)^2 Cp_solid_PBE = 6.39627315e-04 eV/atom/K Cp_liquid_PBE = 6.15530864e-04 eV/atom/K Cp_avg_PBE = 6.27579090e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.14574003 eV/atom MT_PBE = 1881.26913900 K STD_PBE = 68.32126168 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1684.317536832974 STD_LMP = 50.03316564068423 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.01860087 R2SCAN_energy_eV_per_atom = -11.88612220 N_solid_R2SCAN = 8 SEM_lammps_solid_R2SCAN = 1.43350033e-02 eV/atom SEM_R2SCAN_solid = 1.97819842e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.87887917 R2SCAN_energy_eV_per_atom = -11.71136348 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 5.56344692e-03 eV/atom SEM_R2SCAN_liquid = 7.63303438e-03 eV/atom DH_LMP_raw_R2SCAN = 0.13972170 eV/atom DH_LMP_R2SCAN = 0.05146839 eV/atom DH_R2SCAN = 0.08650541 eV/atom STD_DH_LMP_R2SCAN = 1.53767441e-02 eV/atom STD_DH_R2SCAN = 2.12035401e-02 eV/atom COV_DH_R2SCAN_LMP = 3.08030640e-04 (eV/atom)^2 Cp_solid_R2SCAN = 6.39627315e-04 eV/atom/K Cp_liquid_R2SCAN = 6.15530864e-04 eV/atom/K Cp_avg_R2SCAN = 6.27579090e-04 eV/atom/K DeltaT_R2SCAN = 140.62 K DH_raw_R2SCAN = 0.17475872 eV/atom MT_R2SCAN = 2830.91385028 K STD_R2SCAN = 308.18157511 K === DFT corrections end === Pressure = 2840.413010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7018.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7020.1362793048484 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 1826.428590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 16569.028600 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -7048.442980 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 4049.131370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -13649.453600 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 1579.142820 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 2343.398545 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -2395.468837 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -2321.758020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1688.12 K Uncertainty = 6806.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1688.1220440000002 6791.0174162645562 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 1 3 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 15597.015890 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -5612.417328 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -779.261870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -840.360900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 8092.279750 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -9594.022460 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -30436.084500 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 21175.599190 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -6341.285020 Step reduced to 0.00125 New scale = 1.0237500000000006 Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -12107.209620 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -3191.116000 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /d/data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1685.53 K Uncertainty = 1531.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1685.5348541283840 1539.4049127931489 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 1 3 4 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -9826.799425 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.057500000000000Pressure = 1485.784360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 7313.941090 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = -147.389470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = -6562.704200 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -8105.355290 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = 9892.636300 Step reduced to 0.0025 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = -4073.311670 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1684.29 K Uncertainty = 50.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1684.1497649336263 50.086512720474438 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1684.1497649336263 50.086512720474438 possibilities: current fit 1 1684.2332370394074 49.936385460293032 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------ 1000/1 -8.165457 0.126941 986.625465 12.589484 2825.687055 0.00000065 up 1.200e-07 P1 (1) 1500/1 -8.093505 0.189371 1471.852220 12.691115 8743.598524 -0.00000067 down 1.800e-07 P1 (1) 1500/2 -8.066607 0.196044 1523.714325 12.775179 8005.832393 -0.00000164 down 1.690e-08 P1 (1) 1500/3 -8.099427 0.194627 1512.704765 12.623844 14564.317946 -0.00000840 down 1.890e-07 P1 (1) 1500/4 -8.095606 0.192316 1494.744180 12.646471 10870.885532 -0.00001021 down 2.550e-08 P1 (1) 1625/1 -7.965792 0.210183 1633.610340 14.102494 -12009.248710 -0.00000341 down 6.950e-07 P1 (1) 1625/2 -7.994164 0.205660 1598.455175 13.351306 884.310622 -0.00000176 down 8.660e-08 P1 (1) 1625/3 -7.948171 0.211561 1644.320320 14.479537 -3574.242900 0.00000083 up 5.930e-06 P1 (1) 1625/4 -7.911168 0.205575 1597.795055 14.857270 835.116516 0.00000376 up 1.090e-06 P1 (1) 1750/1 -7.870827 0.223751 1739.062115 15.167530 12873.955498 0.00000158 up 3.460e-06 P1 (1) 1750/2 -7.863272 0.223928 1740.442215 15.376141 -1261.589382 -0.00000520 down 6.280e-06 P1 (1) 1750/3 -7.923213 0.226166 1757.837900 14.459640 -422.871657 0.00000142 up 3.710e-07 P1 (1) 1750/4 -7.858174 0.227882 1771.175440 15.198404 7002.443001 0.00000050 up 9.490e-06 P1 (1) 1875/1 -7.851801 0.241491 1876.947055 15.623441 10071.967065 0.00000124 up 1.780e-05 P1 (1) 1875/2 -7.851377 0.236782 1840.346860 15.624590 4026.776410 0.00000189 up 5.180e-06 P1 (1) 1875/3 -7.848235 0.243782 1894.749830 15.864409 5250.222085 -0.00000735 down 5.530e-06 P1 (1) 1875/4 -7.857255 0.240883 1872.218485 15.116711 11403.130060 0.00000041 up 9.920e-06 P1 (1) 2000/1 -7.809352 0.254702 1979.627965 16.203676 6855.653691 -0.00000656 down 8.610e-06 P1 (1) 500/1 -8.234653 0.063872 496.433489 12.458736 596.767495 0.00000017 up 1.510e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1684.32 K Uncertainty = 50.03 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f335623e-2843-451e-8952-7d671d379b60/Y2P2O8/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 69 Total wall time = 3:15:52 Total seconds = 11752 Total GPU hours = 3.26 ====================================